1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

C24H25F2N3O3 — CID 112836774

IUPAC1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H25F2N3O3/c25-18-6-7-22(20(26)16-18)32-19-10-13-28(14-11-19)23(30)8-9-24(31)29-15-12-21(27-29)17-4-2-1-3-5-17/h1-7,16,19H,8-15H2
InChIKeyLWTRBFPDLQGVBQ-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.75
Rot. Bonds6

About 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (PubChem CID 112836774) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
PubChem CID112836774
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H25F2N3O3/c25-18-6-7-22(20(26)16-18)32-19-10-13-28(14-11-19)23(30)8-9-24(31)29-15-12-21(27-29)17-4-2-1-3-5-17/h1-7,16,19H,8-15H2
InChIKeyLWTRBFPDLQGVBQ-UHFFFAOYSA-N
XLogP3.75
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 18143350
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 112836732
(2-aminophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 119944781
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55717934
3-[[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 122019186
5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 112836577
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone
CID 112836578
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 31421196
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 112836715
(2-anilinophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112843416
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 112836293

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (CID 112836774) is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The InChIKey is LWTRBFPDLQGVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c25-18-6-7-22(20(26)16-18)32-19-10-13-28(14-11-19)23(30)8-9-24(31)29-15-12-21(27-29)17-4-2-1-3-5-17/h1-7,16,19H,8-15H2.
What are the key properties of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione has a molecular weight of 441.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 112836774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).